1-[(3S)-1,1-dioxothiolan-3-yl]-N-[2,6-di(propan-2-yl)phenyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide

C21H29N3O4S — CID 8778815

IUPAC1-[(3S)-1,1-dioxothiolan-3-yl]-N-[2,6-di(propan-2-yl)phenyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1
InChIInChI=1S/C21H29N3O4S/c1-13(2)16-6-5-7-17(14(3)4)20(16)22-21(26)18-8-9-19(25)24(23-18)15-10-11-29(27,28)12-15/h5-7,13-15H,8-12H2,1-4H3,(H,22,26)/t15-/m0/s1
InChIKeyNLUDJTLTGHRLJN-HNNXBMFYSA-N
MW419.55 g/mol
LogP3.04
Rot. Bonds5

About 1-[(3S)-1,1-dioxothiolan-3-yl]-N-[2,6-di(propan-2-yl)phenyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide

1-[(3S)-1,1-dioxothiolan-3-yl]-N-[2,6-di(propan-2-yl)phenyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide (PubChem CID 8778815) has the molecular formula C21H29N3O4S and a molecular weight of 419.55 g/mol. Its IUPAC name is 1-[(3S)-1,1-dioxothiolan-3-yl]-N-[2,6-di(propan-2-yl)phenyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide.

Molecular Properties

Compound Name1-[(3S)-1,1-dioxothiolan-3-yl]-N-[2,6-di(propan-2-yl)phenyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
PubChem CID8778815
Molecular FormulaC21H29N3O4S
Molecular Weight419.55 g/mol
Exact Mass419.19
IUPAC Name1-[(3S)-1,1-dioxothiolan-3-yl]-N-[2,6-di(propan-2-yl)phenyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1
InChIInChI=1S/C21H29N3O4S/c1-13(2)16-6-5-7-17(14(3)4)20(16)22-21(26)18-8-9-19(25)24(23-18)15-10-11-29(27,28)12-15/h5-7,13-15H,8-12H2,1-4H3,(H,22,26)/t15-/m0/s1
InChIKeyNLUDJTLTGHRLJN-HNNXBMFYSA-N
XLogP3.04
TPSA95.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3R)-1,1-dioxothiolan-3-yl]-N-[2,6-di(propan-2-yl)phenyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 8778813
1-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-iodophenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 25479676
N-(3,5-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 17420346
N-(4-chloro-2-methylnaphthalen-1-yl)-1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 99784182
N-(2-tert-butylphenyl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 17490128
1-(1,1-dioxothiolan-3-yl)-N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 46823932
N-[2,6-di(propan-2-yl)phenyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 27285482
1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-N-[3-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-3-carboxamide
CID 8762491
1-[(3R)-1,1-dioxothiolan-3-yl]-N-(4-methyl-2-pyridinyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 25391678
1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-N-[(2S)-pentan-2-yl]-4,5-dihydropyridazine-3-carboxamide
CID 30256924
1-[(3S)-1,1-dioxothiolan-3-yl]-N-[2-(2-methylpropanoylamino)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 30764639
1-[(3R)-1,1-dioxothiolan-3-yl]-N-[4-(4-ethoxyphenoxy)phenyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 30278526

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-N-[2,6-di(propan-2-yl)phenyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-N-[2,6-di(propan-2-yl)phenyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide (CID 8778815) is 1-[(3S)-1,1-dioxothiolan-3-yl]-N-[2,6-di(propan-2-yl)phenyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide.
What is the SMILES notation for 1-[(3S)-1,1-dioxothiolan-3-yl]-N-[2,6-di(propan-2-yl)phenyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The canonical SMILES for 1-[(3S)-1,1-dioxothiolan-3-yl]-N-[2,6-di(propan-2-yl)phenyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide is CC(C)c1cccc(C(C)C)c1NC(=O)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1.
What is the InChIKey of 1-[(3S)-1,1-dioxothiolan-3-yl]-N-[2,6-di(propan-2-yl)phenyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The InChIKey is NLUDJTLTGHRLJN-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H29N3O4S/c1-13(2)16-6-5-7-17(14(3)4)20(16)22-21(26)18-8-9-19(25)24(23-18)15-10-11-29(27,28)12-15/h5-7,13-15H,8-12H2,1-4H3,(H,22,26)/t15-/m0/s1.
What are the key properties of 1-[(3S)-1,1-dioxothiolan-3-yl]-N-[2,6-di(propan-2-yl)phenyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide?
1-[(3S)-1,1-dioxothiolan-3-yl]-N-[2,6-di(propan-2-yl)phenyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide has a molecular weight of 419.55 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1,1-dioxothiolan-3-yl]-N-[2,6-di(propan-2-yl)phenyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide is sourced from PubChem (CID 8778815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).